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V3AuN

Alexandria ALEX

Alex-ID: agm003109331 · Space group: P2_1/m (#11)

Basic Information

Formula
V3AuN
Alex-ID
agm003109331
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
127.10
ų
Cell a
11.8591
Å
Cell b
2.8735
Å
Cell c
4.0382
Å
α angle
90.00
°
β angle
109.91
°
γ angle
79.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3AuN
N
2.00 · 20.0%
Au
2.00 · 20.0%
V
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.6308
eV/atom
Corrected total energy
-83.4798
eV
Raw total energy
-83.4798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
9.4899
Total magnetisation
0.4782
μB

Additional Information

Prototype ID

ABC3_3460_spg11

Decomposition

V3Au2 V2N Au

Computed at

2020-07-04 12:03:00

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003109331).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003109331
data_agm003109331
_cell_length_a     11.85906
_cell_length_b     2.87350
_cell_length_c     4.03824
_cell_angle_alpha  89.99901
_cell_angle_beta   109.91087
_cell_angle_gamma  79.87799
_cell_volume       127.10444
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  N1 N 0.74135 0.17241 0.80158 1.00000
  N2 N 0.11285 0.14932 0.67294 1.00000
  Au1 Au 0.49753 0.35654 0.05769 1.00000
  Au2 Au 0.35667 0.96517 0.41677 1.00000
  V1 V 0.09949 0.12784 0.15964 1.00000
  V2 V 0.23219 0.55098 0.79241 1.00000
  V3 V 0.86996 0.56497 0.93019 1.00000
  V4 V 0.62201 0.77086 0.68205 1.00000
  V5 V 0.75470 0.19379 0.31488 1.00000
  V6 V 0.98424 0.75663 0.54434 1.00000
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